CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03672_p7 (3960)

Formula C₂₀H₂₁N₂

MW 289.4

InChIKey JYJAEHAURXXPSD-QDCAVAHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.2178

PSA 26.17

MR 93.8624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.17884

PM7_Total_Energy_ev -3105.89689

PM7_Electronic_Energy_ev -24622.88221

PM7_Dipole_Debye 8.10195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.188

PM7_LUMO_Energy_ev -5.089

PM7_COSMO_Area_square_ang 322.8

PM7_COSMO_Volue_cubic_ang 365.84

PM7_Electron_Affinity_ev 5.089

PM7_Ionization_Energy_ev 12.188

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -8.6385

PM7_Electronigativity_ev 8.6385

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 10.511858325116213

OPENEYE_Name ~{N}-benzyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine

SMILES c1ccc(cc1)CNc2c3ccccc3[nH+]c4c2CCCC4

Canonical_SMILES c1ccc(cc1)CNc1c2CCCCc2[nH+]c2c1cccc2

InChI 1/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)/p+1/fC20H21N2/h21-22H/q+1

InChI_3D 1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)/p+1

AuxInfo 1/1/N:1,3,4,2,18,5,19,7,8,6,16,9,17,20,12,10,11,13,15,14,22,21/E:(2,3)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s10d11;s11;s11;s15;s16;s17s18;s12;s13d15;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:-.8819,4.2526,0;;-.0187,4.7574,0;-.8822,3.2526,0;0,-1.0057,0;.8679,.5079,0;.8532,4.2572,0;-.0103,2.7523,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;.8618,3.2521,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7292,2.7544,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.3156,4.5014,0;-.4337,.2487,0;-.0207,5.2574,0;-1.3149,3.002,0;-.4326,-1.2564,0;.8679,1.0079,0;1.2848,4.5096,0;-.0104,2.2523,0;.8677,-2.0033,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;2.6033,-2.0046,0;

Duplicates DB03672_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03672_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03672_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03672_p7.sdf

Formula	C₂₀H₂₁N₂
MW	289.4
InChIKey	JYJAEHAURXXPSD-QDCAVAHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.2178
PSA	26.17
MR	93.8624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.17884
PM7_Total_Energy_ev	-3105.89689
PM7_Electronic_Energy_ev	-24622.88221
PM7_Dipole_Debye	8.10195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.188
PM7_LUMO_Energy_ev	-5.089
PM7_COSMO_Area_square_ang	322.8
PM7_COSMO_Volue_cubic_ang	365.84
PM7_Electron_Affinity_ev	5.089
PM7_Ionization_Energy_ev	12.188
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-8.6385
PM7_Electronigativity_ev	8.6385
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	10.511858325116213
OPENEYE_Name	~{N}-benzyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine
SMILES	c1ccc(cc1)CNc2c3ccccc3[nH+]c4c2CCCC4
Canonical_SMILES	c1ccc(cc1)CNc1c2CCCCc2[nH+]c2c1cccc2
InChI	1/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)/p+1/fC20H21N2/h21-22H/q+1
InChI_3D	1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)/p+1
AuxInfo	1/1/N:1,3,4,2,18,5,19,7,8,6,16,9,17,20,12,10,11,13,15,14,22,21/E:(2,3)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;s10d11;s11;s11;s15;s16;s17s18;s12;s13d15;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:-.8819,4.2526,0;;-.0187,4.7574,0;-.8822,3.2526,0;0,-1.0057,0;.8679,.5079,0;.8532,4.2572,0;-.0103,2.7523,0;.8679,-1.5033,0;1.7358,0,0;3.4735,.0022,0;.8618,3.2521,0;1.7371,-1.0057,0;2.6012,.5067,0;3.4738,-1.0059,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.7292,2.7544,0;2.6038,-1.5046,0;2.5965,2.2567,0;-1.3156,4.5014,0;-.4337,.2487,0;-.0207,5.2574,0;-1.3149,3.002,0;-.4326,-1.2564,0;.8679,1.0079,0;1.2848,4.5096,0;-.0104,2.2523,0;.8677,-2.0033,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;1.978,3.1881,0;1.4803,2.3207,0;3.0289,2.5078,0;2.6033,-2.0046,0;
Duplicates	DB03672_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03672_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03672_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03672_p7.sdf